Structure of molecule 27722

Molecule card · MolClass #27722

857858

857858: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
857858Antifungal Pump Inhibitors · compound_name
857858Mitochondrial Fusion · compound_name
MolClass ID
27722
InChIKey
VFSZOUSVCCLKQZ-XFXZXTDPSA-N
Canonical SMILES
CC2N=C(C=C(O)c1ccccc1)N(O)C2(C)(C)
Standard InChI
InChI=1S/C14H18N2O2/c1-10-14(2,3)16(18)13(15-10)9-12(17)11-7-5-4-6-8-11/h4-10,17-18H,1-3H3/b12-9-
Stored Murcko scaffold
N1=C(C=Cc2ccccc2)NCC1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
56.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
246.305 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.583
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 857858

  • Mitochondrial Fusion

    Dataset #19 · 857858